CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16691_s0 (5819)

Formula C₁₀H₁₈N₂O₃

MW 214.26

InChIKey AUTOLBMXDDTRRT-MNZMCXTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.749

PSA 78.43

MR 63.8642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.80302

PM7_Total_Energy_ev -2731.22076

PM7_Electronic_Energy_ev -15974.42184

PM7_Dipole_Debye 5.5553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev 0.691

PM7_COSMO_Area_square_ang 263.38

PM7_COSMO_Volue_cubic_ang 272.26

PM7_Electron_Affinity_ev -0.691

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 10.196

PM7_Global_Hardness_ev 5.098

PM7_Global_Softness_ev 0.19615535504119264

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.2745

PM7_Electrophilicity_ev 1.9048302275402118

OPENEYE_Name 6-[(4~{S},5~{S})-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid

SMILES C1(=O)NC(C(N1)CCCCCC(=O)O)C

Canonical_SMILES OC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C

InChI 1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/f/h11-13H

InChI_3D 1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m0/s1

AuxInfo 1/1/N:5,10,9,8,7,6,3,4,2,1,11,12,14,15,13/E:(13,14)/F:5,10,9,8,7,6,3,4,2,1,11,12,15,14,13/rA:33cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4;s6;s7;s8s9;s1s3;s1s4;d1;d2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;/rC:1.3131,.9519,0;-3.6897,6.7928,0;;-.3065,.9519,0;.1814,-1.7406,0;-3.1885,5.9275,0;-1.1836,2.4662,0;-2.6873,5.0622,0;-1.6848,3.3315,0;-2.186,4.1969,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-3.1909,7.6596,0;-4.6897,6.7914,0;-.4893,-.1031,0;-.7634,.7488,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-2.7558,6.1781,0;-3.6211,5.6769,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.2546,5.3128,0;-3.1199,4.8116,0;-2.1175,3.0809,0;-1.2522,3.5821,0;-1.7534,4.4475,0;-2.6187,3.9463,0;1.2948,-.4048,0;.4999,2.0426,0;-4.9403,7.2241,0;

Duplicates ChEBI16691_s0;ChEBI36998;ChEBI37000;ChEBI42280

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16691_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16691_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16691_s0.sdf

Formula	C₁₀H₁₈N₂O₃
MW	214.26
InChIKey	AUTOLBMXDDTRRT-MNZMCXTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.749
PSA	78.43
MR	63.8642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.80302
PM7_Total_Energy_ev	-2731.22076
PM7_Electronic_Energy_ev	-15974.42184
PM7_Dipole_Debye	5.5553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	0.691
PM7_COSMO_Area_square_ang	263.38
PM7_COSMO_Volue_cubic_ang	272.26
PM7_Electron_Affinity_ev	-0.691
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	10.196
PM7_Global_Hardness_ev	5.098
PM7_Global_Softness_ev	0.19615535504119264
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.2745
PM7_Electrophilicity_ev	1.9048302275402118
OPENEYE_Name	6-[(4~{S},5~{S})-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid
SMILES	C1(=O)NC(C(N1)CCCCCC(=O)O)C
Canonical_SMILES	OC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C
InChI	1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/f/h11-13H
InChI_3D	1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m0/s1
AuxInfo	1/1/N:5,10,9,8,7,6,3,4,2,1,11,12,14,15,13/E:(13,14)/F:5,10,9,8,7,6,3,4,2,1,11,12,15,14,13/rA:33cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4;s6;s7;s8s9;s1s3;s1s4;d1;d2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;/rC:1.3131,.9519,0;-3.6897,6.7928,0;;-.3065,.9519,0;.1814,-1.7406,0;-3.1885,5.9275,0;-1.1836,2.4662,0;-2.6873,5.0622,0;-1.6848,3.3315,0;-2.186,4.1969,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-3.1909,7.6596,0;-4.6897,6.7914,0;-.4893,-.1031,0;-.7634,.7488,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-2.7558,6.1781,0;-3.6211,5.6769,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.2546,5.3128,0;-3.1199,4.8116,0;-2.1175,3.0809,0;-1.2522,3.5821,0;-1.7534,4.4475,0;-2.6187,3.9463,0;1.2948,-.4048,0;.4999,2.0426,0;-4.9403,7.2241,0;
Duplicates	ChEBI16691_s0;ChEBI36998;ChEBI37000;ChEBI42280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16691_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16691_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16691_s0.sdf